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US10206931, Example 60

E3L016184
Internal ID: BDB016184
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016184/BDB016184.sdf
Basic Properties
Compound ID
E3L016184
Internal ID
BDB016184
Molecular formula
C23H23N5O
Molecular weight
385.471000
Exact mass
385.190260
XLogP
4.3884
TPSA
63.8800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
CTDMZYNQXMPGEJ-CQSZACIVSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(-c5cnn(C)c5)cc4n3C)c2N1
Aliases
BDBM349253 (preferred) US10206931, Example 60 (source_name) BDBM349253 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM349253 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349253 Open - 10.7270/Q2GM89FR
PubChem CID121271813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(-c5cnn(C)c5)cc4n3C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016184/BDB016184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016184/BDB016184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016184/BDB016184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016184/BDB016184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016184/BDB016184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349253 IC50 40 nM High DOI: 10.7270/Q2GM89FR 1